Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Au fcc EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_001 [4.1529443860054025] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.61177754 0. 0. ] [ 0. 16.61177754 0. ] [ 0. 0. 16.61177754]] Unrelaxed Cell Vector: [16.61177754402161, 0.0, 16.61177754402161, 0.0, 0.0, 16.61177754402161] Unrelaxed Cell Energy: -776.5004543942503 Energy of Unrelaxed Cell With Vacancy: -776.5004543942503 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:04 -772.721073 0.069502 FIRE: 1 10:52:04 -772.722530 0.067659 FIRE: 2 10:52:04 -772.725228 0.063981 FIRE: 3 10:52:04 -772.728772 0.058479 FIRE: 4 10:52:04 -772.732663 0.051179 FIRE: 5 10:52:04 -772.736394 0.042132 FIRE: 6 10:52:04 -772.739534 0.031454 FIRE: 7 10:52:04 -772.741808 0.019411 FIRE: 8 10:52:04 -772.743225 0.019123 FIRE: 9 10:52:04 -772.743628 0.024206 FIRE: 10 10:52:04 -772.743673 0.023701 FIRE: 11 10:52:04 -772.743758 0.022702 FIRE: 12 10:52:04 -772.743879 0.021233 FIRE: 13 10:52:04 -772.744025 0.019328 FIRE: 14 10:52:04 -772.744185 0.017034 FIRE: 15 10:52:04 -772.744349 0.014408 FIRE: 16 10:52:04 -772.744504 0.011519 FIRE: 17 10:52:04 -772.744653 0.008120 FIRE: 18 10:52:04 -772.744778 0.004263 FIRE: 19 10:52:04 -772.744860 0.002299 FIRE: 20 10:52:04 -772.744886 0.003778 FIRE: 21 10:52:04 -772.744887 0.003722 FIRE: 22 10:52:04 -772.744890 0.003610 FIRE: 23 10:52:04 -772.744894 0.003444 FIRE: 24 10:52:04 -772.744898 0.003227 FIRE: 25 10:52:04 -772.744904 0.002962 FIRE: 26 10:52:04 -772.744909 0.002652 FIRE: 27 10:52:04 -772.744915 0.002331 FIRE: 28 10:52:04 -772.744922 0.002051 FIRE: 29 10:52:04 -772.744929 0.001721 FIRE: 30 10:52:04 -772.744936 0.001348 FIRE: 31 10:52:04 -772.744942 0.001054 FIRE: 32 10:52:04 -772.744946 0.001154 FIRE: 33 10:52:04 -772.744949 0.001282 FIRE: 34 10:52:04 -772.744950 0.001667 FIRE: 35 10:52:04 -772.744952 0.001981 FIRE: 36 10:52:04 -772.744953 0.002043 FIRE: 37 10:52:04 -772.744954 0.001809 FIRE: 38 10:52:04 -772.744955 0.001263 FIRE: 39 10:52:04 -772.744955 0.001232 FIRE: 40 10:52:04 -772.744956 0.001169 FIRE: 41 10:52:04 -772.744956 0.001078 FIRE: 42 10:52:04 -772.744957 0.000960 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719219 Iterations: 349 Function evaluations: 648 Current VFE: 0.7192187758678301 Energy of Supercell: -776.5004543942503 Unrelaxed Cell Volume: 4584.039169510506 Current Relaxed Cell Volume: 4578.463806715329 Current Relaxation Volume: 5.5753627951771705 Current Cell: [[ 1.66050385e+01 0.00000000e+00 0.00000000e+00] [ 8.60439221e-06 1.66050414e+01 0.00000000e+00] [ 2.53627671e-05 -9.25087269e-06 1.66050404e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:07 -772.748031 0.002272 FIRE: 1 10:52:07 -772.748032 0.002148 FIRE: 2 10:52:07 -772.748033 0.001907 FIRE: 3 10:52:07 -772.748036 0.001563 FIRE: 4 10:52:07 -772.748037 0.001138 FIRE: 5 10:52:07 -772.748039 0.000659 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719211 Iterations: 147 Function evaluations: 332 Current VFE: 0.7192105639497868 Energy of Supercell: -776.5004543942503 Unrelaxed Cell Volume: 4584.039169510506 Current Relaxed Cell Volume: 4578.454033486792 Current Relaxation Volume: 5.585136023714767 Current Cell: [[ 1.66050285e+01 0.00000000e+00 0.00000000e+00] [ 8.78089193e-06 1.66050282e+01 0.00000000e+00] [ 2.48353399e-05 -9.45194296e-06 1.66050282e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:09 -772.748039 0.000664 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719211 Iterations: 241 Function evaluations: 465 Step Time Energy fmax FIRE: 0 10:52:11 -772.748039 0.000664 FIRE: 1 10:52:11 -772.748039 0.000635 FIRE: 2 10:52:11 -772.748039 0.000579 FIRE: 3 10:52:11 -772.748039 0.000498 FIRE: 4 10:52:11 -772.748040 0.000396 FIRE: 5 10:52:11 -772.748040 0.000279 FIRE: 6 10:52:11 -772.748040 0.000152 FIRE: 7 10:52:11 -772.748040 0.000066 FIRE: 8 10:52:11 -772.748040 0.000101 FIRE: 9 10:52:11 -772.748040 0.000099 FIRE: 10 10:52:11 -772.748040 0.000096 FIRE: 11 10:52:11 -772.748040 0.000091 FIRE: 12 10:52:11 -772.748040 0.000085 FIRE: 13 10:52:11 -772.748040 0.000077 FIRE: 14 10:52:11 -772.748040 0.000068 FIRE: 15 10:52:11 -772.748040 0.000058 FIRE: 16 10:52:11 -772.748040 0.000046 FIRE: 17 10:52:11 -772.748040 0.000031 FIRE: 18 10:52:11 -772.748040 0.000015 FIRE: 19 10:52:11 -772.748040 0.000011 FIRE: 20 10:52:11 -772.748040 0.000020 Optimization terminated successfully. Current function value: 0.719209 Iterations: 236 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7192094136484002 Vacancy Formation Energy (unrelaxed): 0.746176825683051 Unrelaxed Cell Volume: 4584.039169510506 Relaxed Cell Volume: 4578.454033486792 Relaxation Volume: 5.585136023714767 Relaxed Cell Vector: [16.605022833670386, 1.2754815080076706e-05, 16.60502272443565, 3.2762341850979736e-06, -1.1088544317289382e-05, 16.605022350915718] Unrelaxed Cell Vector: [16.61177754402161, 0.0, 16.61177754402161, 0.0, 0.0, 16.61177754402161] Relaxed Cell: [[ 1.66050228e+01 0.00000000e+00 0.00000000e+00] [ 1.27548151e-05 1.66050227e+01 0.00000000e+00] [ 3.27623419e-06 -1.10885443e-05 1.66050224e+01]] Unrelaxed Cell: [[16.61177754 0. 0. ] [ 0. 16.61177754 0. ] [ 0. 0. 16.61177754]] Supercell Size: 5 Unrelaxed Cell: [[20.76472193 0. 0. ] [ 0. 20.76472193 0. ] [ 0. 0. 20.76472193]] Unrelaxed Cell Vector: [20.76472193002701, 0.0, 20.76472193002701, 0.0, 0.0, 20.76472193002701] Unrelaxed Cell Energy: -1516.6024499883072 Energy of Unrelaxed Cell With Vacancy: -1516.6024499883072 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:13 -1512.823068 0.069502 FIRE: 1 10:52:13 -1512.824526 0.067659 FIRE: 2 10:52:13 -1512.827224 0.063981 FIRE: 3 10:52:13 -1512.830768 0.058480 FIRE: 4 10:52:13 -1512.834663 0.051182 FIRE: 5 10:52:13 -1512.838402 0.042141 FIRE: 6 10:52:13 -1512.841563 0.031477 FIRE: 7 10:52:13 -1512.843881 0.019472 FIRE: 8 10:52:13 -1512.845393 0.018910 FIRE: 9 10:52:13 -1512.845979 0.024043 FIRE: 10 10:52:13 -1512.846032 0.023528 FIRE: 11 10:52:13 -1512.846132 0.022512 FIRE: 12 10:52:13 -1512.846275 0.021017 FIRE: 13 10:52:13 -1512.846449 0.019080 FIRE: 14 10:52:13 -1512.846643 0.016752 FIRE: 15 10:52:13 -1512.846845 0.014093 FIRE: 16 10:52:13 -1512.847043 0.011179 FIRE: 17 10:52:13 -1512.847243 0.007769 FIRE: 18 10:52:13 -1512.847429 0.003934 FIRE: 19 10:52:13 -1512.847583 0.003190 FIRE: 20 10:52:13 -1512.847692 0.004021 FIRE: 21 10:52:13 -1512.847758 0.007205 FIRE: 22 10:52:13 -1512.847795 0.009203 FIRE: 23 10:52:13 -1512.847822 0.009692 FIRE: 24 10:52:13 -1512.847830 0.009496 FIRE: 25 10:52:13 -1512.847844 0.009109 FIRE: 26 10:52:13 -1512.847864 0.008539 FIRE: 27 10:52:13 -1512.847888 0.007799 FIRE: 28 10:52:13 -1512.847915 0.006904 FIRE: 29 10:52:13 -1512.847943 0.005875 FIRE: 30 10:52:13 -1512.847969 0.004738 FIRE: 31 10:52:13 -1512.847995 0.003631 FIRE: 32 10:52:13 -1512.848018 0.002760 FIRE: 33 10:52:13 -1512.848033 0.001711 FIRE: 34 10:52:13 -1512.848038 0.001537 FIRE: 35 10:52:13 -1512.848038 0.001519 FIRE: 36 10:52:13 -1512.848038 0.001482 FIRE: 37 10:52:13 -1512.848039 0.001428 FIRE: 38 10:52:13 -1512.848039 0.001356 FIRE: 39 10:52:13 -1512.848040 0.001269 FIRE: 40 10:52:13 -1512.848041 0.001171 FIRE: 41 10:52:13 -1512.848042 0.001099 FIRE: 42 10:52:13 -1512.848043 0.001011 FIRE: 43 10:52:13 -1512.848044 0.000904 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719627 Iterations: 302 Function evaluations: 573 Current VFE: 0.7196272496667007 Energy of Supercell: -1516.6024499883072 Unrelaxed Cell Volume: 8953.2015029502 Current Relaxed Cell Volume: 8947.633419345697 Current Relaxation Volume: 5.568083604503045 Current Cell: [[2.07604158e+01 0.00000000e+00 0.00000000e+00] [5.80384539e-05 2.07604177e+01 0.00000000e+00] [5.33858133e-05 1.68487194e-05 2.07604158e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:17 -1512.849618 0.001745 FIRE: 1 10:52:17 -1512.849619 0.001666 FIRE: 2 10:52:17 -1512.849620 0.001513 FIRE: 3 10:52:17 -1512.849622 0.001296 FIRE: 4 10:52:17 -1512.849624 0.001028 FIRE: 5 10:52:17 -1512.849626 0.000728 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719619 Iterations: 225 Function evaluations: 446 Current VFE: 0.7196192860017163 Energy of Supercell: -1516.6024499883072 Unrelaxed Cell Volume: 8953.2015029502 Current Relaxed Cell Volume: 8947.625856126657 Current Relaxation Volume: 5.5756468235431385 Current Cell: [[2.07604098e+01 0.00000000e+00 0.00000000e+00] [2.82046240e-06 2.07604100e+01 0.00000000e+00] [2.11771431e-06 2.57323688e-05 2.07604120e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:20 -1512.849626 0.000729 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719619 Iterations: 190 Function evaluations: 376 Step Time Energy fmax FIRE: 0 10:52:22 -1512.849626 0.000729 FIRE: 1 10:52:22 -1512.849626 0.000707 FIRE: 2 10:52:22 -1512.849627 0.000664 FIRE: 3 10:52:22 -1512.849627 0.000602 FIRE: 4 10:52:22 -1512.849628 0.000523 FIRE: 5 10:52:22 -1512.849629 0.000431 FIRE: 6 10:52:22 -1512.849630 0.000364 FIRE: 7 10:52:22 -1512.849631 0.000320 FIRE: 8 10:52:22 -1512.849632 0.000268 FIRE: 9 10:52:22 -1512.849633 0.000207 FIRE: 10 10:52:22 -1512.849634 0.000138 FIRE: 11 10:52:22 -1512.849634 0.000139 FIRE: 12 10:52:22 -1512.849634 0.000142 FIRE: 13 10:52:22 -1512.849634 0.000140 FIRE: 14 10:52:22 -1512.849634 0.000135 FIRE: 15 10:52:22 -1512.849634 0.000128 FIRE: 16 10:52:22 -1512.849634 0.000119 FIRE: 17 10:52:22 -1512.849634 0.000108 FIRE: 18 10:52:23 -1512.849634 0.000096 FIRE: 19 10:52:23 -1512.849634 0.000081 FIRE: 20 10:52:23 -1512.849635 0.000064 Optimization terminated successfully. Current function value: 0.719611 Iterations: 249 Function evaluations: 534 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7196105673640432 Vacancy Formation Energy (unrelaxed): 0.7461768256835057 Unrelaxed Cell Volume: 8953.2015029502 Relaxed Cell Volume: 8947.625856126657 Relaxation Volume: 5.5756468235431385 Relaxed Cell Vector: [20.76040317175635, 3.424877426075674e-06, 20.760403555430226, 3.5469944316266976e-06, 5.939058773673457e-07, 20.76040442756065] Unrelaxed Cell Vector: [20.76472193002701, 0.0, 20.76472193002701, 0.0, 0.0, 20.76472193002701] Relaxed Cell: [[2.07604032e+01 0.00000000e+00 0.00000000e+00] [3.42487743e-06 2.07604036e+01 0.00000000e+00] [3.54699443e-06 5.93905877e-07 2.07604044e+01]] Unrelaxed Cell: [[20.76472193 0. 0. ] [ 0. 20.76472193 0. ] [ 0. 0. 20.76472193]] Supercell Size: 6 Unrelaxed Cell: [[24.91766632 0. 0. ] [ 0. 24.91766632 0. ] [ 0. 0. 24.91766632]] Unrelaxed Cell Vector: [24.917666316032417, 0.0, 24.917666316032417, 0.0, 0.0, 24.917666316032417] Unrelaxed Cell Energy: -2620.6890335810417 Energy of Unrelaxed Cell With Vacancy: -2620.6890335810417 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:26 -2616.909652 0.069502 FIRE: 1 10:52:26 -2616.911110 0.067659 FIRE: 2 10:52:26 -2616.913807 0.063981 FIRE: 3 10:52:26 -2616.917352 0.058480 FIRE: 4 10:52:26 -2616.921247 0.051182 FIRE: 5 10:52:26 -2616.924986 0.042141 FIRE: 6 10:52:26 -2616.928147 0.031477 FIRE: 7 10:52:26 -2616.930468 0.019475 FIRE: 8 10:52:26 -2616.931987 0.018905 FIRE: 9 10:52:26 -2616.932595 0.024051 FIRE: 10 10:52:26 -2616.932648 0.023535 FIRE: 11 10:52:26 -2616.932752 0.022515 FIRE: 12 10:52:26 -2616.932900 0.021016 FIRE: 13 10:52:26 -2616.933081 0.019074 FIRE: 14 10:52:26 -2616.933284 0.016740 FIRE: 15 10:52:26 -2616.933496 0.014075 FIRE: 16 10:52:26 -2616.933707 0.011158 FIRE: 17 10:52:26 -2616.933924 0.007748 FIRE: 18 10:52:26 -2616.934132 0.003941 FIRE: 19 10:52:26 -2616.934314 0.003366 FIRE: 20 10:52:26 -2616.934460 0.004071 FIRE: 21 10:52:26 -2616.934571 0.007287 FIRE: 22 10:52:26 -2616.934660 0.009372 FIRE: 23 10:52:26 -2616.934747 0.009929 FIRE: 24 10:52:26 -2616.934840 0.008759 FIRE: 25 10:52:26 -2616.934932 0.007212 FIRE: 26 10:52:26 -2616.934997 0.005455 FIRE: 27 10:52:26 -2616.935005 0.002279 FIRE: 28 10:52:26 -2616.935011 0.002127 FIRE: 29 10:52:26 -2616.935023 0.001905 FIRE: 30 10:52:26 -2616.935039 0.001601 FIRE: 31 10:52:26 -2616.935056 0.001225 FIRE: 32 10:52:26 -2616.935073 0.001137 FIRE: 33 10:52:26 -2616.935087 0.001075 FIRE: 34 10:52:26 -2616.935097 0.000984 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719815 Iterations: 233 Function evaluations: 475 Current VFE: 0.7198146579935383 Energy of Supercell: -2620.6890335810417 Unrelaxed Cell Volume: 15471.132197097957 Current Relaxed Cell Volume: 15465.548793182059 Current Relaxation Volume: 5.583403915898089 Current Cell: [[ 2.49146685e+01 0.00000000e+00 0.00000000e+00] [ 8.63230069e-05 2.49146697e+01 0.00000000e+00] [ 3.65565476e-05 -2.92321143e-05 2.49146671e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:52:30 -2616.936014 0.000983 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.719815 Iterations: 304 Function evaluations: 559 Step Time Energy fmax FIRE: 0 10:52:35 -2616.936014 0.000983 FIRE: 1 10:52:35 -2616.936015 0.000959 FIRE: 2 10:52:35 -2616.936018 0.000911 FIRE: 3 10:52:35 -2616.936021 0.000842 FIRE: 4 10:52:35 -2616.936025 0.000753 FIRE: 5 10:52:35 -2616.936029 0.000649 FIRE: 6 10:52:35 -2616.936033 0.000534 FIRE: 7 10:52:35 -2616.936037 0.000413 FIRE: 8 10:52:35 -2616.936040 0.000374 FIRE: 9 10:52:35 -2616.936043 0.000495 FIRE: 10 10:52:35 -2616.936046 0.000559 FIRE: 11 10:52:35 -2616.936047 0.000521 FIRE: 12 10:52:35 -2616.936048 0.000354 FIRE: 13 10:52:35 -2616.936048 0.000343 FIRE: 14 10:52:35 -2616.936048 0.000321 FIRE: 15 10:52:35 -2616.936048 0.000289 FIRE: 16 10:52:35 -2616.936048 0.000248 FIRE: 17 10:52:35 -2616.936049 0.000200 FIRE: 18 10:52:35 -2616.936049 0.000146 FIRE: 19 10:52:35 -2616.936049 0.000122 FIRE: 20 10:52:35 -2616.936049 0.000097 Optimization terminated successfully. Current function value: 0.719779 Iterations: 272 Function evaluations: 570 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7197794681583218 Vacancy Formation Energy (unrelaxed): 0.7461768256935102 Unrelaxed Cell Volume: 15471.132197097957 Relaxed Cell Volume: 15465.548793182059 Relaxation Volume: 5.583403915898089 Relaxed Cell Vector: [24.91466952368077, -1.5557012740892455e-06, 24.914668257078034, -3.6357308090231435e-06, -8.020981498826727e-06, 24.91467057138903] Unrelaxed Cell Vector: [24.917666316032417, 0.0, 24.917666316032417, 0.0, 0.0, 24.917666316032417] Relaxed Cell: [[ 2.49146695e+01 0.00000000e+00 0.00000000e+00] [-1.55570127e-06 2.49146683e+01 0.00000000e+00] [-3.63573081e-06 -8.02098150e-06 2.49146706e+01]] Unrelaxed Cell: [[24.91766632 0. 0. ] [ 0. 24.91766632 0. ] [ 0. 0. 24.91766632]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.746176825683051, 0.7461768256835057, 0.7461768256935102] Formation Energy By Size: [0.7192094136484002, 0.7196105673640432, 0.7197794681583218] Relaxation Volume By Size: [5.585136023714767, 5.5756468235431385, 5.583403915898089] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -5.96532226e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.71920941 0.71961057] Fitting Results: (array([ 0.72003145, -0.05261032]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.58513602 5.57564682] Fitting Results: (array([5.56569094, 1.24448527]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -2.96835986e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.71961057 0.71977947] Fitting Results: (array([ 0.72001147, -0.05011342]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.57564682 5.58340392] Fitting Results: (array([ 5.59405926, -2.30155487]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.74617683 0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -7.99338718e-10]), array([2.93471143e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.71920941 0.71961057 0.71977947] Fitting Results: (array([ 0.72002266, -0.05197537]), array([2.16259274e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.58513602 5.57564682 5.58340392] Fitting Results: (array([5.57816764, 0.34273458]), array([4.36173654e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.74617683 0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -1.55834894e-08, 5.13253774e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.71920941 0.71961057 0.71977947] Fitting Results: (array([ 0.71999534, -0.03928421, -0.04405922]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.58513602 5.57564682 5.58340392] Fitting Results: (array([ 5.61697936, -17.68094233, 62.57187444]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.74617683 0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -8.60249342e-09, 9.92122721e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.71920941 0.71961057 0.71977947] Fitting Results: (array([ 0.72000004, -0.04527691, -0.08516675]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.58513602 5.57564682 5.58340392] Fitting Results: (array([ 5.61030432, -9.1702596 , 120.95182044]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.74617683 0.74617683 0.74617683] Fitting Results: (array([ 7.46176826e-01, -6.30935785e-09, 2.64537211e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.71920941 0.71961057 0.71977947] Fitting Results: (array([ 0.72000306, -0.0472454 , -0.22708656]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.58513602 5.57564682 5.58340392] Fitting Results: (array([ 5.60600382, -6.37464856, 322.50301932]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.7461768256839824, 0.7461768257072525], [0.7461768256942171], [0.7461768257260535], [0.7461768257205781], [0.74617682571705]] Formation Energy Fits By Size: [[0.7200314499509468, 0.7200114747438697], [0.7200226646348477], [0.71999533583484], [0.7200000359864991], [0.7200030641303629]] Relaxation Volume Fits By Size: [[5.565690941395852, 5.5940592625395045], [5.578167641511741], [5.616979363066161], [5.61030431778797], [5.606003818810512]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.7461768257072525 "source-unit" "eV" "source-std-uncert-value" 3.518983521644761e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-b" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-c" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0332048999778616 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.7200114747438697 "source-unit" "eV" "source-std-uncert-value" 3.8714194906139814e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-b" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-c" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.0332048999778616 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.5940592625395045 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022998989634237233 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-b" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-c" { "source-value" 4.1529443860054025 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } } ]